Materials Data on PCl3O by Materials Project

doi:10.17188/1201479

Title: Materials Data on PCl3O by Materials Project

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Abstract

POCl3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four phosphorus oxychloride molecules. P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.47 Å. All P–Cl bond lengths are 2.01 Å. O2- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-27277

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; PCl3O; Cl-O-P

OSTI Identifier:: 1201479

DOI:: https://doi.org/10.17188/1201479

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                    The Materials Project. Materials Data on PCl3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201479.

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                    The Materials Project. Materials Data on PCl3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1201479

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                    The Materials Project. 2020.  
"Materials Data on PCl3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1201479.  https://www.osti.gov/servlets/purl/1201479. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1201479,

  title        = {Materials Data on PCl3O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {POCl3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four phosphorus oxychloride molecules. P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.47 Å. All P–Cl bond lengths are 2.01 Å. O2- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1201479},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201479

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